< Back to small molecule database

BDBM139636

E3L006058
Internal ID: BDB006058
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006058/BDB006058.sdf
Basic Properties
Compound ID
E3L006058
Internal ID
BDB006058
Molecular formula
C17H13Cl2N5O
Molecular weight
374.231000
Exact mass
373.049715
XLogP
3.4752
TPSA
82.1700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
ZFWYGAQSNSBQHQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CNCc1ccc(Cl)c(Cl)c1)N2
Aliases
BDBM139636 (preferred) 11-[[(3,4-Dichlorophenyl)methylamino]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM139636 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM139636 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139636 Open - 10.7270/Q21J98GF
PubChem CID135921563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C(CNCc1ccc(Cl)c(Cl)c1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006058/BDB006058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006058/BDB006058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006058/BDB006058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006058/BDB006058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006058/BDB006058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139636 IC50 18 nM High DOI: 10.7270/Q21J98GF 1